1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone

C24H24BrN5O2 — CID 19482273

About 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19482273) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
• PubChem CID: 19482273
• Molecular Formula: C24H24BrN5O2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.11
• IUPAC Name: 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
• SMILES: Cc1nn(CC(=O)N2CCN(Cc3cccc(Br)c3)CC2)c2nccc(-c3ccco3)c12
• InChI: InChI=1S/C24H24BrN5O2/c1-17-23-20(21-6-3-13-32-21)7-8-26-24(23)30(27-17)16-22(31)29-11-9-28(10-12-29)15-18-4-2-5-19(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: ZOUXPGBTDBYBSX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 19482273) is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3cccc(Br)c3)CC2)c2nccc(-c3ccco3)c12.

What is the InChIKey of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?

The InChIKey is ZOUXPGBTDBYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-17-23-20(21-6-3-13-32-21)7-8-26-24(23)30(27-17)16-22(31)29-11-9-28(10-12-29)15-18-4-2-5-19(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3.

What are the key properties of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone?

1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 494.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19482273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).